Endohedral Homoconjugation in Cyclopentadiene Embedded in C60. Theoretical and Electrochemical Evidence-Reference-Cited by-同舟云学术

Endohedral Homoconjugation in Cyclopentadiene Embedded in C60. Theoretical and Electrochemical Evidence

Published:1997-11-01 Issue:23 Volume:62 Page:7912-7913
ISSN:0022-3263
Container-title:The Journal of Organic Chemistry
language:en
Short-container-title:J. Org. Chem.

Author:

Iikura Hitoshi¹,Mori Seiji¹,Sawamura Masaya¹,Nakamura Eiichi¹

Affiliation:

1. Department of Chemistry, The University of Tokyo, Bunkyo-ku, Tokyo 113, Japan

Publisher

American Chemical Society (ACS)

Subject

Organic Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jo971025s

Reference10 articles.

1. The First Pentahaptofullerene Metal Complexes

2. The structure of C60Ph5Cl and C60Ph5H, formed via electrophilic aromatic substitution

3. Optimized underC5vsymmetry; total energy = −2858.211673 hartree. Comparison of the structural parameters (C−C bonds in the C60core and the distances between the top Cp moiety and the bottom pentagon) in the calculated C60H5K structures with the X-ray structure of Tl(η5-C60Ph5) (ref 1) revealed close matching of these three structures (<1% deviation with exceptionally large 2.0% deviation for the bonds around the sp3carbon atoms).

4. Self-consistent molecular orbital methods. 21. Small split-valence basis sets for first-row elements

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